Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D3D | 1A1g |
hartrees | |
---|---|
Energy at 0K | -579.171044 |
Energy at 298.15K | -579.176888 |
HF Energy | -579.127036 |
Nuclear repulsion energy | 89.760792 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1g | 2201 | 2095 | 0.00 | |||
2 | A1g | 904 | 860 | 0.00 | |||
3 | A1g | 402 | 382 | 0.00 | |||
4 | A1u | 140 | 133 | 0.00 | |||
5 | A2u | 2191 | 2086 | 125.82 | |||
6 | A2u | 839 | 799 | 499.28 | |||
7 | Eg | 2205 | 2099 | 0.00 | |||
7 | Eg | 2205 | 2099 | 0.00 | |||
8 | Eg | 946 | 901 | 0.00 | |||
8 | Eg | 946 | 901 | 0.00 | |||
9 | Eg | 636 | 606 | 0.00 | |||
9 | Eg | 636 | 606 | 0.00 | |||
10 | Eu | 2215 | 2108 | 203.00 | |||
10 | Eu | 2215 | 2108 | 202.98 | |||
11 | Eu | 956 | 910 | 93.88 | |||
11 | Eu | 956 | 910 | 93.88 | |||
12 | Eu | 393 | 374 | 22.93 | |||
12 | Eu | 393 | 374 | 22.93 |
A | B | C |
---|---|---|
1.41107 | 0.16485 | 0.16485 |
Point Group is D3d
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Si1 | 0.000 | 0.000 | 1.186 |
Si2 | 0.000 | 0.000 | -1.186 |
H3 | 0.000 | 1.406 | 1.702 |
H4 | -1.217 | -0.703 | 1.702 |
H5 | 1.217 | -0.703 | 1.702 |
H6 | 0.000 | -1.406 | -1.702 |
H7 | -1.217 | 0.703 | -1.702 |
H8 | 1.217 | 0.703 | -1.702 |
Si1 | Si2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Si1 | 2.3728 | 1.4973 | 1.4973 | 1.4973 | 3.2126 | 3.2126 | 3.2126 | Si2 | 2.3728 | 3.2126 | 3.2126 | 3.2126 | 1.4973 | 1.4973 | 1.4973 | H3 | 1.4973 | 3.2126 | 2.4345 | 2.4345 | 4.4153 | 3.6834 | 3.6834 | H4 | 1.4973 | 3.2126 | 2.4345 | 2.4345 | 3.6834 | 3.6834 | 4.4153 | H5 | 1.4973 | 3.2126 | 2.4345 | 2.4345 | 3.6834 | 4.4153 | 3.6834 | H6 | 3.2126 | 1.4973 | 4.4153 | 3.6834 | 3.6834 | 2.4345 | 2.4345 | H7 | 3.2126 | 1.4973 | 3.6834 | 3.6834 | 4.4153 | 2.4345 | 2.4345 | H8 | 3.2126 | 1.4973 | 3.6834 | 4.4153 | 3.6834 | 2.4345 | 2.4345 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Si1 | Si2 | H6 | 110.156 | Si1 | Si2 | H7 | 110.156 | |
Si1 | Si2 | H8 | 110.156 | Si2 | Si1 | H3 | 110.156 | |
Si2 | Si1 | H4 | 110.156 | Si2 | Si1 | H5 | 110.156 | |
H3 | Si1 | H4 | 108.778 | H3 | Si1 | H5 | 108.778 | |
H4 | Si1 | H5 | 108.777 | H6 | Si2 | H7 | 108.778 | |
H6 | Si2 | H8 | 108.778 | H7 | Si2 | H8 | 108.777 |